Navigation

HEAS Data Platform · Materials Science Database

DyPu2Hf3N6

Alexandria ALEX

Alex-ID: agm048435770 · Space group: C2/m (#12)

Basic Information

Formula
DyPu2Hf3N6
Alex-ID
agm048435770
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.59
ų
Cell a
5.7372
Å
Cell b
5.7372
Å
Cell c
5.8506
Å
α angle
80.57
°
β angle
99.43
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Hf3N6
Dy
1.00 · 8.3%
Pu
2.00 · 16.7%
Hf
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.8269
eV/atom
Corrected total energy
-132.7650
eV
Raw total energy
-132.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.3767
Total magnetisation
9.9060
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

PuHfN2 DyHfN2

Computed at

2025-02-25 06:44:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048435770).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048435770
data_agm048435770
_cell_length_a     5.73720
_cell_length_b     5.73720
_cell_length_c     5.85061
_cell_angle_alpha  80.56555
_cell_angle_beta   99.43445
_cell_angle_gamma  60.01415
_cell_volume       157.58503
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33345 0.33345 0.50000 1.00000
  Pu2 Pu 0.66655 0.66655 0.50000 1.00000
  Hf1 Hf 0.16642 0.16642 0.00000 1.00000
  Hf2 Hf 0.83358 0.83358 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  N1 N 0.42611 0.90807 0.77611 1.00000
  N2 N 0.24227 0.75773 0.22354 1.00000
  N3 N 0.57389 0.09193 0.22389 1.00000
  N4 N 0.09193 0.57389 0.77611 1.00000
  N5 N 0.75773 0.24227 0.77646 1.00000
  N6 N 0.90807 0.42611 0.22389 1.00000
Get direct link